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Density functional theory calculations of adsorption of hydrogen fluoride on titanium embedded graphene
- Source :
- Thin Solid Films. 546:124-127
- Publication Year :
- 2013
- Publisher :
- Elsevier BV, 2013.
-
Abstract
- In order to search for a gas sensor to detect hydrogen fluoride (HF), the adsorption of HF on transition metal-embedded graphene (TM/graphene) is investigated by density functional theory calculations. Compared with the relatively weak adsorption on other TM/graphene systems, HF molecule tends to be adsorbed on Ti/graphene with appreciable adsorption energy. Based on these calculations, two gas sensing mechanisms are proposed and revealed that both surface reconstruction and charge transfer result in a change of electronic conductance of Ti/graphene. Thus, this developed Ti/graphene would be an excellent candidate for sensing HF with lower cost and higher activity.
- Subjects :
- Materials science
Graphene
Inorganic chemistry
Metals and Alloys
Surfaces and Interfaces
Hydrogen fluoride
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
law.invention
chemistry.chemical_compound
Adsorption
Transition metal
chemistry
Chemical physics
law
Materials Chemistry
Molecule
Density functional theory
Graphene nanoribbons
Graphene oxide paper
Subjects
Details
- ISSN :
- 00406090
- Volume :
- 546
- Database :
- OpenAIRE
- Journal :
- Thin Solid Films
- Accession number :
- edsair.doi...........fc199b10d7669a537323b58af1596d62